REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qsw_1_D DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYcANDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.580 176.600 -0.034 0.000 0.988 1 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 1 K CB 0.000 32.377 32.500 -0.205 0.000 1.064 2 V N 4.522 124.409 119.914 -0.046 0.000 2.347 2 V HA 0.437 4.557 4.120 0.000 0.000 0.280 2 V C -0.376 175.732 176.094 0.023 0.000 1.021 2 V CA -0.589 61.743 62.300 0.053 0.000 0.847 2 V CB 0.478 32.332 31.823 0.053 0.000 0.990 2 V HN 0.555 nan 8.190 nan 0.000 0.444 3 F N 2.383 122.351 119.950 0.029 0.000 2.418 3 F HA 0.356 4.883 4.527 0.000 0.000 0.341 3 F C 0.880 176.671 175.800 -0.014 0.000 1.120 3 F CA -0.069 57.911 58.000 -0.033 0.000 1.232 3 F CB 0.883 39.801 39.000 -0.136 0.000 1.175 3 F HN 0.452 nan 8.300 nan 0.000 0.569 4 E N 1.641 121.923 120.200 0.136 0.000 2.343 4 E HA 0.159 4.509 4.350 0.000 0.000 0.269 4 E C 1.173 177.768 176.600 -0.009 0.000 1.047 4 E CA -0.210 56.239 56.400 0.081 0.000 0.874 4 E CB 0.969 30.694 29.700 0.040 0.000 1.033 4 E HN 0.525 nan 8.360 nan 0.000 0.409 5 R N 2.637 123.119 120.500 -0.030 0.000 2.115 5 R HA -0.245 4.095 4.340 0.000 0.000 0.239 5 R C 1.555 177.777 176.300 -0.130 0.000 1.133 5 R CA 2.470 58.471 56.100 -0.165 0.000 0.935 5 R CB -0.654 29.683 30.300 0.062 0.000 0.853 5 R HN 0.726 nan 8.270 nan 0.000 0.433 6 c N 0.537 119.117 118.600 -0.034 0.000 2.435 6 c HA -0.030 4.540 4.570 0.000 0.000 0.279 6 c C 2.559 176.641 174.090 -0.013 0.000 1.321 6 c CA 0.787 57.106 56.329 -0.017 0.000 1.752 6 c CB -0.859 41.653 42.510 0.004 0.000 1.959 6 c HN 0.673 nan 8.230 nan 0.000 0.500 7 E N 0.746 120.955 120.200 0.014 0.000 2.051 7 E HA -0.250 4.100 4.350 0.000 0.000 0.192 7 E C 2.062 178.710 176.600 0.081 0.000 0.991 7 E CA 1.259 57.704 56.400 0.076 0.000 0.799 7 E CB -0.211 29.567 29.700 0.130 0.000 0.748 7 E HN 0.514 nan 8.360 nan 0.000 0.449 8 L N 0.846 122.058 121.223 -0.019 0.000 2.056 8 L HA -0.038 4.302 4.340 0.000 0.000 0.207 8 L C 2.314 179.039 176.870 -0.243 0.000 1.078 8 L CA 2.079 56.713 54.840 -0.343 0.000 0.749 8 L CB -0.684 40.963 42.059 -0.686 0.000 0.901 8 L HN 0.201 nan 8.230 nan 0.000 0.433 9 A N -0.180 122.544 122.820 -0.159 0.000 1.892 9 A HA -0.254 4.066 4.320 0.000 0.000 0.218 9 A C 2.430 179.984 177.584 -0.050 0.000 1.188 9 A CA 2.065 54.057 52.037 -0.075 0.000 0.631 9 A CB -0.610 18.379 19.000 -0.019 0.000 0.822 9 A HN 0.519 nan 8.150 nan 0.000 0.447 10 R N -1.199 119.281 120.500 -0.034 0.000 2.115 10 R HA -0.058 4.282 4.340 0.000 0.000 0.230 10 R C 2.176 178.461 176.300 -0.025 0.000 1.111 10 R CA 1.588 57.679 56.100 -0.016 0.000 0.976 10 R CB -0.567 29.734 30.300 0.001 0.000 0.870 10 R HN 0.555 nan 8.270 nan 0.000 0.445 11 T N 1.614 116.143 114.554 -0.042 0.000 2.770 11 T HA -0.035 4.315 4.350 0.000 0.000 0.263 11 T C 1.912 176.558 174.700 -0.091 0.000 1.039 11 T CA 0.839 62.911 62.100 -0.047 0.000 1.142 11 T CB -0.082 68.759 68.868 -0.045 0.000 0.868 11 T HN 0.114 nan 8.240 nan 0.000 0.435 12 L N 0.634 121.778 121.223 -0.131 0.000 2.046 12 L HA -0.132 4.208 4.340 0.000 0.000 0.208 12 L C 2.657 179.465 176.870 -0.104 0.000 1.077 12 L CA 1.327 56.082 54.840 -0.142 0.000 0.747 12 L CB -0.450 41.527 42.059 -0.138 0.000 0.896 12 L HN 0.198 nan 8.230 nan 0.000 0.432 13 K N 0.657 121.023 120.400 -0.056 0.000 2.032 13 K HA -0.181 4.139 4.320 0.000 0.000 0.209 13 K C 2.156 178.739 176.600 -0.028 0.000 1.048 13 K CA 1.494 57.767 56.287 -0.024 0.000 0.927 13 K CB -0.109 32.390 32.500 -0.002 0.000 0.712 13 K HN 0.068 nan 8.250 nan 0.000 0.441 14 R N -0.092 120.390 120.500 -0.030 0.000 2.193 14 R HA -0.028 4.312 4.340 0.000 0.000 0.229 14 R C 1.649 177.927 176.300 -0.037 0.000 1.110 14 R CA 1.133 57.218 56.100 -0.024 0.000 0.988 14 R CB -0.201 30.089 30.300 -0.016 0.000 0.871 14 R HN 0.247 nan 8.270 nan 0.000 0.458 15 L N -0.484 120.700 121.223 -0.065 0.000 2.611 15 L HA 0.192 4.533 4.340 0.000 0.000 0.229 15 L C 0.974 177.781 176.870 -0.104 0.000 1.137 15 L CA 0.236 55.022 54.840 -0.090 0.000 0.901 15 L CB 0.308 42.295 42.059 -0.119 0.000 1.098 15 L HN 0.394 nan 8.230 nan 0.000 0.456 16 G N -0.390 108.370 108.800 -0.067 0.000 2.136 16 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 16 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 16 G C 0.812 175.687 174.900 -0.042 0.000 0.989 16 G CA 0.231 45.314 45.100 -0.028 0.000 0.682 16 G HN 0.155 nan 8.290 nan 0.000 0.522 17 M N 0.289 119.802 119.600 -0.145 0.000 2.506 17 M HA 0.127 4.607 4.480 0.000 0.000 0.260 17 M C 0.877 177.215 176.300 0.064 0.000 1.104 17 M CA 0.277 55.432 55.300 -0.241 0.000 1.112 17 M CB -0.539 31.683 32.600 -0.629 0.000 1.401 17 M HN 0.260 nan 8.290 nan 0.000 0.473 18 D N 1.046 121.505 120.400 0.098 0.000 2.363 18 D HA 0.274 4.914 4.640 0.000 0.000 0.263 18 D C 1.265 177.676 176.300 0.185 0.000 1.258 18 D CA 1.349 55.447 54.000 0.164 0.000 0.907 18 D CB 0.308 41.170 40.800 0.104 0.000 1.107 18 D HN 0.555 nan 8.370 nan 0.000 0.495 19 G N 3.750 112.687 108.800 0.228 0.000 2.184 19 G HA2 -0.354 3.606 3.960 0.000 0.000 0.264 19 G HA3 -0.354 3.606 3.960 0.000 0.000 0.264 19 G C 0.412 175.417 174.900 0.174 0.000 0.975 19 G CA 0.348 45.543 45.100 0.159 0.000 0.642 19 G HN 0.639 nan 8.290 nan 0.000 0.536 20 Y N 2.732 123.135 120.300 0.172 0.000 2.802 20 Y HA 0.249 4.799 4.550 0.000 0.000 0.333 20 Y C 1.533 177.522 175.900 0.148 0.000 1.244 20 Y CA 0.745 58.933 58.100 0.147 0.000 1.558 20 Y CB 0.293 38.833 38.460 0.134 0.000 1.233 20 Y HN 0.370 nan 8.280 nan 0.000 0.547 21 R N 4.095 124.336 120.500 -0.432 0.000 3.405 21 R HA -0.224 4.116 4.340 0.000 0.000 0.258 21 R C 1.040 177.293 176.300 -0.079 0.000 1.030 21 R CA 0.992 56.942 56.100 -0.250 0.000 0.691 21 R CB -2.267 27.925 30.300 -0.179 0.000 1.093 21 R HN 1.422 nan 8.270 nan 0.000 0.448 22 G N -0.466 108.308 108.800 -0.042 0.000 2.168 22 G HA2 -0.335 3.625 3.960 0.000 0.000 0.263 22 G HA3 -0.335 3.625 3.960 0.000 0.000 0.263 22 G C 0.284 175.178 174.900 -0.011 0.000 0.977 22 G CA 0.473 45.563 45.100 -0.018 0.000 0.659 22 G HN 0.447 nan 8.290 nan 0.000 0.533 23 I N 2.341 122.921 120.570 0.017 0.000 2.315 23 I HA 0.391 4.561 4.170 0.000 0.000 0.291 23 I C 1.207 177.339 176.117 0.024 0.000 1.006 23 I CA -0.162 61.066 61.300 -0.120 0.000 1.265 23 I CB 1.480 39.194 38.000 -0.477 0.000 1.387 23 I HN 0.320 nan 8.210 nan 0.000 0.475 24 S N 5.638 121.350 115.700 0.020 0.000 2.579 24 S HA 0.077 4.547 4.470 0.000 0.000 0.275 24 S C 1.034 175.773 174.600 0.232 0.000 1.345 24 S CA -0.634 57.641 58.200 0.125 0.000 1.031 24 S CB 1.054 64.317 63.200 0.105 0.000 0.892 24 S HN 0.624 nan 8.310 nan 0.000 0.529 25 L N 2.680 124.060 121.223 0.262 0.000 2.043 25 L HA -0.036 4.304 4.340 0.000 0.000 0.212 25 L C 2.681 179.715 176.870 0.273 0.000 1.075 25 L CA 2.457 57.481 54.840 0.307 0.000 0.752 25 L CB -1.504 40.664 42.059 0.183 0.000 0.891 25 L HN 0.977 nan 8.230 nan 0.000 0.432 26 A N -0.638 122.309 122.820 0.211 0.000 1.948 26 A HA -0.265 4.055 4.320 0.000 0.000 0.220 26 A C 2.157 179.865 177.584 0.205 0.000 1.177 26 A CA 2.090 54.262 52.037 0.225 0.000 0.636 26 A CB -0.802 18.325 19.000 0.212 0.000 0.815 26 A HN 0.650 nan 8.150 nan 0.000 0.449 27 N N -1.249 117.549 118.700 0.163 0.000 2.142 27 N HA -0.168 4.572 4.740 0.000 0.000 0.186 27 N C 1.663 177.221 175.510 0.081 0.000 1.023 27 N CA 1.457 54.602 53.050 0.159 0.000 0.852 27 N CB -0.360 38.191 38.487 0.106 0.000 0.998 27 N HN 0.783 nan 8.380 nan 0.000 0.424 28 W N 1.152 122.488 121.300 0.060 0.000 2.381 28 W HA 0.013 4.673 4.660 0.000 0.000 0.301 28 W C 2.459 179.020 176.519 0.069 0.000 1.205 28 W CA 0.129 57.476 57.345 0.004 0.000 1.285 28 W CB -0.143 29.303 29.460 -0.023 0.000 1.133 28 W HN -0.004 nan 8.180 nan 0.000 0.521 29 M N -0.730 119.047 119.600 0.294 0.000 2.086 29 M HA -0.206 4.275 4.480 0.000 0.000 0.261 29 M C 2.227 178.536 176.300 0.015 0.000 1.067 29 M CA 1.282 56.695 55.300 0.188 0.000 1.116 29 M CB -1.940 30.783 32.600 0.205 0.000 1.348 29 M HN 0.201 nan 8.290 nan 0.000 0.407 30 c N 0.624 119.103 118.600 -0.203 0.000 2.413 30 c HA -0.149 4.421 4.570 0.000 0.000 0.276 30 c C 2.853 176.925 174.090 -0.030 0.000 1.248 30 c CA 0.668 56.684 56.329 -0.521 0.000 1.742 30 c CB -1.207 41.069 42.510 -0.390 0.000 2.017 30 c HN 0.508 nan 8.230 nan 0.000 0.481 31 L N 1.019 122.316 121.223 0.123 0.000 1.970 31 L HA -0.111 4.229 4.340 0.000 0.000 0.212 31 L C 2.853 179.787 176.870 0.107 0.000 1.071 31 L CA 2.360 57.279 54.840 0.131 0.000 0.751 31 L CB -1.030 41.022 42.059 -0.011 0.000 0.889 31 L HN 0.446 nan 8.230 nan 0.000 0.432 32 A N -0.381 122.543 122.820 0.173 0.000 1.940 32 A HA -0.244 4.076 4.320 0.000 0.000 0.219 32 A C 2.296 179.873 177.584 -0.013 0.000 1.176 32 A CA 1.728 53.829 52.037 0.107 0.000 0.631 32 A CB -0.514 18.549 19.000 0.105 0.000 0.814 32 A HN 0.327 nan 8.150 nan 0.000 0.446 33 K N -0.523 119.815 120.400 -0.103 0.000 2.002 33 K HA -0.186 4.134 4.320 0.000 0.000 0.209 33 K C 1.738 178.023 176.600 -0.526 0.000 1.048 33 K CA 1.849 57.764 56.287 -0.620 0.000 0.930 33 K CB -0.604 31.550 32.500 -0.575 0.000 0.714 33 K HN 0.679 nan 8.250 nan 0.000 0.438 34 W N 1.681 122.885 121.300 -0.160 0.000 2.436 34 W HA -0.029 4.631 4.660 0.000 0.000 0.284 34 W C 2.238 178.726 176.519 -0.052 0.000 1.225 34 W CA 0.406 57.697 57.345 -0.090 0.000 1.271 34 W CB -0.016 29.406 29.460 -0.064 0.000 1.114 34 W HN 0.136 nan 8.180 nan 0.000 0.559 35 E N -0.433 119.845 120.200 0.131 0.000 2.112 35 E HA -0.096 4.254 4.350 0.000 0.000 0.190 35 E C 1.880 178.509 176.600 0.048 0.000 0.979 35 E CA 1.730 58.195 56.400 0.109 0.000 0.814 35 E CB -0.379 29.375 29.700 0.090 0.000 0.762 35 E HN 0.348 nan 8.360 nan 0.000 0.460 36 S N -2.372 113.313 115.700 -0.026 0.000 2.820 36 S HA 0.294 4.764 4.470 0.000 0.000 0.265 36 S C 1.232 175.768 174.600 -0.108 0.000 1.043 36 S CA 0.481 58.657 58.200 -0.040 0.000 1.245 36 S CB 0.687 63.878 63.200 -0.015 0.000 1.187 36 S HN 0.211 nan 8.310 nan 0.000 0.673 37 G N 1.596 110.246 108.800 -0.251 0.000 2.249 37 G HA2 -0.331 3.629 3.960 0.000 0.000 0.273 37 G HA3 -0.331 3.629 3.960 0.000 0.000 0.273 37 G C 0.310 175.041 174.900 -0.281 0.000 1.036 37 G CA 0.234 45.087 45.100 -0.411 0.000 0.824 37 G HN 1.141 nan 8.290 nan 0.000 0.504 38 Y N -3.380 116.880 120.300 -0.067 0.000 4.272 38 Y HA -0.257 4.293 4.550 0.000 0.000 0.232 38 Y C 0.995 176.924 175.900 0.048 0.000 1.149 38 Y CA 0.353 58.434 58.100 -0.032 0.000 1.961 38 Y CB -1.758 36.721 38.460 0.032 0.000 1.611 38 Y HN 0.599 nan 8.280 nan 0.000 0.682 39 N N 1.337 120.108 118.700 0.118 0.000 2.437 39 N HA 0.197 4.937 4.740 0.000 0.000 0.259 39 N C 0.877 176.433 175.510 0.077 0.000 0.983 39 N CA 0.315 53.423 53.050 0.097 0.000 0.937 39 N CB 1.337 39.851 38.487 0.046 0.000 1.122 39 N HN 0.203 nan 8.380 nan 0.000 0.499 40 T N 1.147 115.765 114.554 0.106 0.000 2.962 40 T HA -0.033 4.317 4.350 0.000 0.000 0.270 40 T C 1.198 175.944 174.700 0.076 0.000 1.088 40 T CA 0.894 63.045 62.100 0.084 0.000 1.127 40 T CB -0.002 68.935 68.868 0.115 0.000 0.883 40 T HN 0.399 nan 8.240 nan 0.000 0.493 41 R N 1.415 121.956 120.500 0.068 0.000 2.300 41 R HA 0.468 4.808 4.340 0.000 0.000 0.199 41 R C 1.156 177.499 176.300 0.071 0.000 0.920 41 R CA 0.338 56.480 56.100 0.071 0.000 1.046 41 R CB -0.499 29.831 30.300 0.050 0.000 0.984 41 R HN 0.532 nan 8.270 nan 0.000 0.493 42 A N 2.100 124.956 122.820 0.060 0.000 2.540 42 A HA 0.179 4.499 4.320 0.000 0.000 0.239 42 A C 0.559 178.169 177.584 0.044 0.000 1.061 42 A CA 0.499 52.564 52.037 0.046 0.000 0.758 42 A CB 0.068 19.090 19.000 0.038 0.000 0.991 42 A HN 0.330 nan 8.150 nan 0.000 0.502 43 T N -0.253 114.303 114.554 0.003 0.000 2.903 43 T HA 0.655 5.005 4.350 0.000 0.000 0.299 43 T C -0.894 173.775 174.700 -0.052 0.000 1.093 43 T CA -0.868 61.181 62.100 -0.085 0.000 1.002 43 T CB 1.641 70.428 68.868 -0.136 0.000 1.127 43 T HN 0.765 nan 8.240 nan 0.000 0.488 44 N N 0.458 119.111 118.700 -0.078 0.000 2.503 44 N HA 0.344 5.084 4.740 0.000 0.000 0.287 44 N C -2.017 173.498 175.510 0.008 0.000 1.096 44 N CA -0.679 52.371 53.050 -0.001 0.000 0.936 44 N CB 1.504 40.001 38.487 0.017 0.000 1.570 44 N HN 0.828 nan 8.380 nan 0.000 0.504 45 Y N 3.150 123.416 120.300 -0.057 0.000 2.316 45 Y HA 0.463 5.013 4.550 0.000 0.000 0.331 45 Y C -0.600 175.292 175.900 -0.013 0.000 1.083 45 Y CA -0.416 57.659 58.100 -0.042 0.000 1.206 45 Y CB 0.759 39.200 38.460 -0.031 0.000 1.195 45 Y HN 0.465 nan 8.280 nan 0.000 0.497 46 N N 5.899 124.113 118.700 -0.811 0.000 2.609 46 N HA 0.222 4.962 4.740 0.000 0.000 0.234 46 N C 0.375 175.361 175.510 -0.873 0.000 1.001 46 N CA 0.223 52.927 53.050 -0.577 0.000 0.926 46 N CB 1.741 40.058 38.487 -0.283 0.000 1.130 46 N HN 0.891 nan 8.380 nan 0.000 0.510 47 A N 2.081 124.504 122.820 -0.661 0.000 2.024 47 A HA -0.098 4.222 4.320 0.000 0.000 0.220 47 A C 2.071 179.571 177.584 -0.139 0.000 1.164 47 A CA 1.956 53.836 52.037 -0.261 0.000 0.643 47 A CB -0.658 18.387 19.000 0.074 0.000 0.806 47 A HN 0.616 nan 8.150 nan 0.000 0.451 48 G N 0.595 109.310 108.800 -0.142 0.000 2.459 48 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 48 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 48 G C 1.022 175.877 174.900 -0.075 0.000 1.183 48 G CA 1.394 46.446 45.100 -0.080 0.000 0.776 48 G HN 0.707 nan 8.290 nan 0.000 0.552 49 D N -1.646 118.688 120.400 -0.111 0.000 2.479 49 D HA 0.129 4.769 4.640 0.000 0.000 0.218 49 D C 0.465 176.727 176.300 -0.063 0.000 1.177 49 D CA -0.673 53.285 54.000 -0.070 0.000 0.830 49 D CB 0.079 40.846 40.800 -0.055 0.000 1.014 49 D HN -0.014 nan 8.370 nan 0.000 0.503 50 R N -0.007 120.428 120.500 -0.108 0.000 3.267 50 R HA -0.133 4.207 4.340 0.000 0.000 0.254 50 R C -0.470 175.835 176.300 0.010 0.000 0.993 50 R CA 0.877 56.972 56.100 -0.008 0.000 0.670 50 R CB -3.110 27.236 30.300 0.075 0.000 1.125 50 R HN 0.542 nan 8.270 nan 0.000 0.434 51 S N -3.078 112.556 115.700 -0.111 0.000 2.661 51 S HA 0.853 5.323 4.470 0.000 0.000 0.285 51 S C -0.244 174.336 174.600 -0.033 0.000 1.138 51 S CA -0.636 57.559 58.200 -0.008 0.000 0.855 51 S CB 2.852 66.051 63.200 -0.001 0.000 1.136 51 S HN 0.078 nan 8.310 nan 0.000 0.484 52 T N 1.830 116.415 114.554 0.051 0.000 2.841 52 T HA 0.575 4.926 4.350 0.000 0.000 0.283 52 T C -1.581 173.065 174.700 -0.089 0.000 1.000 52 T CA -0.712 61.354 62.100 -0.057 0.000 0.977 52 T CB 1.223 69.990 68.868 -0.169 0.000 0.979 52 T HN 0.612 nan 8.240 nan 0.000 0.446 53 D N 1.514 121.837 120.400 -0.129 0.000 2.163 53 D HA 0.449 5.089 4.640 0.000 0.000 0.248 53 D C -0.860 175.378 176.300 -0.104 0.000 1.035 53 D CA -0.078 53.937 54.000 0.023 0.000 0.872 53 D CB 1.276 42.138 40.800 0.102 0.000 1.183 53 D HN 0.447 nan 8.370 nan 0.000 0.445 54 Y N -0.143 120.247 120.300 0.150 0.000 2.477 54 Y HA 0.496 5.046 4.550 0.000 0.000 0.347 54 Y C 1.010 176.983 175.900 0.120 0.000 0.981 54 Y CA -0.413 57.762 58.100 0.124 0.000 1.033 54 Y CB 2.298 40.827 38.460 0.114 0.000 1.245 54 Y HN 0.654 nan 8.280 nan 0.000 0.455 55 G N 1.723 110.674 108.800 0.252 0.000 2.796 55 G HA2 -0.302 3.658 3.960 0.000 0.000 0.226 55 G HA3 -0.302 3.658 3.960 0.000 0.000 0.226 55 G C 0.636 175.569 174.900 0.055 0.000 1.381 55 G CA -0.063 45.121 45.100 0.140 0.000 0.867 55 G HN 0.935 nan 8.290 nan 0.000 0.552 56 I N -0.549 119.971 120.570 -0.084 0.000 2.502 56 I HA -0.061 4.109 4.170 0.000 0.000 0.258 56 I C 1.999 177.910 176.117 -0.343 0.000 1.172 56 I CA 1.935 63.072 61.300 -0.270 0.000 1.430 56 I CB -0.172 37.545 38.000 -0.472 0.000 1.086 56 I HN 0.425 nan 8.210 nan 0.000 0.440 57 F N -0.396 119.576 119.950 0.036 0.000 2.704 57 F HA 0.203 4.730 4.527 0.000 0.000 0.304 57 F C 0.606 176.486 175.800 0.134 0.000 1.094 57 F CA -0.452 57.533 58.000 -0.025 0.000 1.275 57 F CB 0.355 39.333 39.000 -0.037 0.000 1.073 57 F HN -0.082 nan 8.300 nan 0.000 0.586 58 Q N 1.344 121.343 119.800 0.331 0.000 2.459 58 Q HA -0.178 4.162 4.340 0.000 0.000 0.322 58 Q C -0.467 175.841 176.000 0.514 0.000 1.427 58 Q CA 0.554 56.573 55.803 0.360 0.000 0.861 58 Q CB -1.940 26.985 28.738 0.311 0.000 1.137 58 Q HN 0.497 nan 8.270 nan 0.000 0.394 59 I N 1.111 121.954 120.570 0.456 0.000 2.441 59 I HA 0.082 4.252 4.170 0.000 0.000 0.287 59 I C 1.379 177.691 176.117 0.326 0.000 1.049 59 I CA -0.086 61.434 61.300 0.367 0.000 1.381 59 I CB 0.591 38.754 38.000 0.271 0.000 1.409 59 I HN 0.193 nan 8.210 nan 0.000 0.523 60 N N 3.582 122.434 118.700 0.252 0.000 2.492 60 N HA -0.057 4.683 4.740 0.000 0.000 0.260 60 N C 1.173 176.888 175.510 0.341 0.000 1.215 60 N CA 0.141 53.349 53.050 0.263 0.000 0.923 60 N CB 1.051 39.652 38.487 0.190 0.000 1.092 60 N HN 0.735 nan 8.380 nan 0.000 0.448 61 S N 3.597 119.493 115.700 0.327 0.000 2.465 61 S HA -0.131 4.339 4.470 0.000 0.000 0.241 61 S C 1.557 176.262 174.600 0.175 0.000 1.000 61 S CA 0.736 59.123 58.200 0.312 0.000 0.964 61 S CB -0.094 63.313 63.200 0.345 0.000 0.763 61 S HN 0.622 nan 8.310 nan 0.000 0.512 62 R N -0.347 120.227 120.500 0.123 0.000 2.152 62 R HA 0.000 4.340 4.340 0.000 0.000 0.232 62 R C 1.309 177.546 176.300 -0.105 0.000 1.117 62 R CA 1.487 57.568 56.100 -0.031 0.000 0.981 62 R CB -0.331 29.884 30.300 -0.141 0.000 0.870 62 R HN 0.567 nan 8.270 nan 0.000 0.451 63 Y N -1.502 118.813 120.300 0.026 0.000 2.523 63 Y HA -0.078 4.472 4.550 0.000 0.000 0.279 63 Y C 1.974 177.881 175.900 0.011 0.000 1.139 63 Y CA 0.300 58.406 58.100 0.010 0.000 1.296 63 Y CB 0.373 38.839 38.460 0.010 0.000 1.045 63 Y HN 0.271 nan 8.280 nan 0.000 0.538 64 c N -4.500 114.184 118.600 0.140 0.000 3.931 64 c HA 0.749 5.319 4.570 0.000 0.000 0.378 64 c C 1.996 176.100 174.090 0.023 0.000 1.554 64 c CA 0.164 56.527 56.329 0.057 0.000 1.926 64 c CB -0.238 42.264 42.510 -0.013 0.000 2.837 64 c HN 0.247 nan 8.230 nan 0.000 0.701 65 A N 2.116 124.963 122.820 0.044 0.000 1.938 65 A HA 0.524 4.844 4.320 0.000 0.000 0.207 65 A C 0.784 178.385 177.584 0.029 0.000 1.292 65 A CA 1.442 53.502 52.037 0.039 0.000 0.700 65 A CB -0.479 18.566 19.000 0.076 0.000 0.947 65 A HN 1.206 nan 8.150 nan 0.000 0.476 66 N N -2.160 116.553 118.700 0.022 0.000 4.608 66 N HA -0.138 4.602 4.740 0.000 0.000 0.306 66 N C -0.948 174.563 175.510 0.003 0.000 0.920 66 N CA 0.672 53.721 53.050 -0.002 0.000 1.102 66 N CB -0.882 37.605 38.487 -0.001 0.000 1.226 66 N HN 0.295 nan 8.380 nan 0.000 0.418 67 D N -1.956 118.442 120.400 -0.003 0.000 2.342 67 D HA 0.219 4.859 4.640 0.000 0.000 0.154 67 D C 0.890 177.186 176.300 -0.006 0.000 1.159 67 D CA 0.387 54.387 54.000 -0.000 0.000 1.206 67 D CB 0.132 40.932 40.800 -0.000 0.000 1.872 67 D HN 0.904 nan 8.370 nan 0.000 0.617 68 G N 2.944 111.743 108.800 -0.001 0.000 2.476 68 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 68 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 68 G C 0.920 175.817 174.900 -0.005 0.000 1.164 68 G CA 0.716 45.815 45.100 -0.002 0.000 0.768 68 G HN 0.418 nan 8.290 nan 0.000 0.560 69 K N 1.600 121.999 120.400 -0.002 0.000 2.449 69 K HA 0.262 4.582 4.320 0.000 0.000 0.237 69 K C -0.029 176.567 176.600 -0.006 0.000 1.265 69 K CA 0.376 56.661 56.287 -0.002 0.000 1.193 69 K CB 0.072 32.573 32.500 0.001 0.000 1.515 69 K HN 0.249 nan 8.250 nan 0.000 0.259 70 T N -0.686 113.861 114.554 -0.011 0.000 3.705 70 T HA 0.119 4.469 4.350 0.000 0.000 0.267 70 T C -2.444 172.244 174.700 -0.021 0.000 0.954 70 T CA 0.294 62.384 62.100 -0.017 0.000 1.149 70 T CB -0.836 68.018 68.868 -0.024 0.000 1.118 70 T HN 0.500 nan 8.240 nan 0.000 0.414 71 P HA -0.119 nan 4.420 nan 0.000 0.298 71 P C 0.965 178.241 177.300 -0.039 0.000 1.956 71 P CA 0.851 63.935 63.100 -0.026 0.000 1.745 71 P CB -0.691 30.998 31.700 -0.018 0.000 0.260 72 G N 1.335 110.111 108.800 -0.041 0.000 2.767 72 G HA2 -0.048 3.912 3.960 0.000 0.000 0.360 72 G HA3 -0.048 3.912 3.960 0.000 0.000 0.360 72 G C 1.429 176.277 174.900 -0.086 0.000 1.050 72 G CA 2.942 48.009 45.100 -0.054 0.000 0.914 72 G HN 2.009 nan 8.290 nan 0.000 0.805 73 A N -2.811 119.966 122.820 -0.073 0.000 1.345 73 A HA -0.161 4.159 4.320 0.000 0.000 0.222 73 A C 2.211 179.724 177.584 -0.118 0.000 0.343 73 A CA 4.172 56.158 52.037 -0.084 0.000 1.095 73 A CB -2.406 16.543 19.000 -0.085 0.000 1.469 73 A HN 2.547 nan 8.150 nan 0.000 0.722 74 V N -1.068 118.722 119.914 -0.206 0.000 2.881 74 V HA 0.604 4.724 4.120 0.000 0.000 0.303 74 V C 0.495 176.466 176.094 -0.205 0.000 1.070 74 V CA 0.007 62.111 62.300 -0.326 0.000 1.074 74 V CB 1.081 32.405 31.823 -0.831 0.000 1.012 74 V HN 0.864 nan 8.190 nan 0.000 0.482 75 N N 2.951 121.598 118.700 -0.089 0.000 2.508 75 N HA 0.348 5.088 4.740 0.000 0.000 0.253 75 N C 0.130 175.665 175.510 0.041 0.000 1.145 75 N CA 0.370 53.424 53.050 0.008 0.000 0.973 75 N CB 0.176 38.697 38.487 0.057 0.000 1.305 75 N HN 1.160 nan 8.380 nan 0.000 0.506 76 A N 2.649 125.451 122.820 -0.030 0.000 2.498 76 A HA 0.176 4.496 4.320 0.000 0.000 0.239 76 A C 0.425 178.022 177.584 0.023 0.000 1.068 76 A CA -0.309 51.736 52.037 0.013 0.000 0.766 76 A CB -0.034 18.967 19.000 0.001 0.000 1.003 76 A HN 0.751 nan 8.150 nan 0.000 0.497 77 c N 1.486 120.138 118.600 0.088 0.000 2.593 77 c HA 0.239 4.809 4.570 0.000 0.000 0.409 77 c C 0.900 175.017 174.090 0.044 0.000 1.304 77 c CA -0.175 56.147 56.329 -0.012 0.000 2.007 77 c CB -1.052 41.487 42.510 0.048 0.000 2.614 77 c HN 0.895 nan 8.230 nan 0.000 0.585 78 H N 3.851 122.944 119.070 0.039 0.000 3.563 78 H HA 0.388 4.944 4.556 0.000 0.000 0.219 78 H C 0.314 175.650 175.328 0.014 0.000 1.771 78 H CA -0.138 55.923 56.048 0.022 0.000 1.458 78 H CB -0.337 29.435 29.762 0.017 0.000 1.796 78 H HN 0.561 nan 8.280 nan 0.000 0.652 79 L N -2.018 119.269 121.223 0.107 0.000 3.119 79 L HA 0.429 4.769 4.340 0.000 0.000 0.283 79 L C -0.931 175.950 176.870 0.019 0.000 1.028 79 L CA -1.166 53.705 54.840 0.051 0.000 0.975 79 L CB 1.682 43.762 42.059 0.035 0.000 1.543 79 L HN 0.239 nan 8.230 nan 0.000 0.390 80 S N -0.874 114.820 115.700 -0.009 0.000 2.646 80 S HA 0.370 4.840 4.470 0.000 0.000 0.276 80 S C 0.865 175.401 174.600 -0.108 0.000 1.222 80 S CA -0.151 58.024 58.200 -0.042 0.000 1.014 80 S CB 1.345 64.523 63.200 -0.036 0.000 0.991 80 S HN 0.770 nan 8.310 nan 0.000 0.533 81 c N 1.441 119.923 118.600 -0.197 0.000 2.435 81 c HA -0.019 4.551 4.570 0.000 0.000 0.279 81 c C 3.034 176.861 174.090 -0.438 0.000 1.321 81 c CA 0.878 56.918 56.329 -0.481 0.000 1.752 81 c CB -1.794 40.190 42.510 -0.877 0.000 1.959 81 c HN 0.979 nan 8.230 nan 0.000 0.500 82 S N 1.264 116.834 115.700 -0.216 0.000 2.383 82 S HA -0.150 4.320 4.470 0.000 0.000 0.229 82 S C 2.150 176.720 174.600 -0.050 0.000 1.030 82 S CA 1.408 59.554 58.200 -0.090 0.000 1.002 82 S CB -0.400 62.780 63.200 -0.033 0.000 0.829 82 S HN 0.748 nan 8.310 nan 0.000 0.467 83 A N 0.916 123.704 122.820 -0.054 0.000 2.125 83 A HA 0.062 4.382 4.320 0.000 0.000 0.219 83 A C 1.865 179.445 177.584 -0.007 0.000 1.156 83 A CA 0.880 52.905 52.037 -0.019 0.000 0.671 83 A CB -0.543 18.448 19.000 -0.014 0.000 0.794 83 A HN 0.498 nan 8.150 nan 0.000 0.459 84 L N -1.140 120.064 121.223 -0.031 0.000 2.492 84 L HA 0.014 4.354 4.340 0.000 0.000 0.223 84 L C 1.292 178.205 176.870 0.073 0.000 1.132 84 L CA -0.002 54.853 54.840 0.025 0.000 0.850 84 L CB -0.069 42.008 42.059 0.031 0.000 0.966 84 L HN 0.233 nan 8.230 nan 0.000 0.454 85 L N -0.785 120.478 121.223 0.066 0.000 2.640 85 L HA 0.165 4.505 4.340 0.000 0.000 0.230 85 L C 1.070 177.977 176.870 0.062 0.000 1.123 85 L CA 0.502 55.398 54.840 0.093 0.000 0.900 85 L CB -0.517 41.613 42.059 0.118 0.000 1.146 85 L HN 0.243 nan 8.230 nan 0.000 0.484 86 Q N -0.233 119.593 119.800 0.044 0.000 2.524 86 Q HA -0.048 4.292 4.340 0.000 0.000 0.246 86 Q C 0.525 176.552 176.000 0.046 0.000 1.063 86 Q CA -0.069 55.755 55.803 0.035 0.000 0.945 86 Q CB 0.769 29.523 28.738 0.027 0.000 1.292 86 Q HN 0.040 nan 8.270 nan 0.000 0.518 87 D N 0.252 120.668 120.400 0.028 0.000 2.144 87 D HA -0.105 4.535 4.640 0.000 0.000 0.200 87 D C 0.208 176.547 176.300 0.065 0.000 0.978 87 D CA 0.952 54.963 54.000 0.018 0.000 0.833 87 D CB -0.014 40.765 40.800 -0.035 0.000 0.961 87 D HN 0.374 nan 8.370 nan 0.000 0.470 88 N N 1.249 119.981 118.700 0.052 0.000 2.411 88 N HA 0.020 4.760 4.740 0.000 0.000 0.259 88 N C 0.841 176.392 175.510 0.069 0.000 1.103 88 N CA -0.089 53.001 53.050 0.066 0.000 0.954 88 N CB 0.719 39.225 38.487 0.032 0.000 1.085 88 N HN 0.135 nan 8.380 nan 0.000 0.485 89 I N 1.418 122.039 120.570 0.086 0.000 3.810 89 I HA 0.207 4.377 4.170 0.000 0.000 0.322 89 I C 1.554 177.672 176.117 0.001 0.000 1.288 89 I CA -0.258 61.056 61.300 0.023 0.000 1.143 89 I CB 0.075 38.041 38.000 -0.057 0.000 1.012 89 I HN 0.312 nan 8.210 nan 0.000 0.423 90 A N 1.914 124.735 122.820 0.001 0.000 1.883 90 A HA -0.222 4.098 4.320 0.000 0.000 0.217 90 A C 1.977 179.551 177.584 -0.018 0.000 1.186 90 A CA 2.240 54.265 52.037 -0.019 0.000 0.624 90 A CB -0.620 18.373 19.000 -0.013 0.000 0.822 90 A HN 0.518 nan 8.150 nan 0.000 0.444 91 D N 0.014 120.413 120.400 -0.001 0.000 2.097 91 D HA -0.101 4.539 4.640 0.000 0.000 0.195 91 D C 2.279 178.583 176.300 0.008 0.000 0.989 91 D CA 1.617 55.618 54.000 0.002 0.000 0.827 91 D CB -0.480 40.326 40.800 0.010 0.000 0.966 91 D HN 0.436 nan 8.370 nan 0.000 0.456 92 A N 0.812 123.653 122.820 0.035 0.000 1.940 92 A HA -0.142 4.178 4.320 0.000 0.000 0.219 92 A C 2.570 180.224 177.584 0.117 0.000 1.176 92 A CA 1.179 53.274 52.037 0.097 0.000 0.631 92 A CB -0.684 18.383 19.000 0.111 0.000 0.814 92 A HN 0.150 nan 8.150 nan 0.000 0.446 93 V N -0.342 119.602 119.914 0.050 0.000 2.358 93 V HA -0.208 3.912 4.120 0.000 0.000 0.246 93 V C 3.048 179.004 176.094 -0.231 0.000 1.047 93 V CA 1.790 64.031 62.300 -0.098 0.000 1.035 93 V CB -1.169 30.572 31.823 -0.137 0.000 0.658 93 V HN 0.621 nan 8.190 nan 0.000 0.452 94 A N -0.958 121.775 122.820 -0.144 0.000 1.883 94 A HA -0.310 4.010 4.320 0.000 0.000 0.217 94 A C 2.440 179.933 177.584 -0.152 0.000 1.186 94 A CA 2.257 54.203 52.037 -0.151 0.000 0.624 94 A CB -1.271 17.682 19.000 -0.079 0.000 0.822 94 A HN 0.604 nan 8.150 nan 0.000 0.444 95 c N -0.768 117.773 118.600 -0.097 0.000 2.432 95 c HA 0.098 4.668 4.570 0.000 0.000 0.277 95 c C 3.187 177.200 174.090 -0.129 0.000 1.249 95 c CA 1.217 57.498 56.329 -0.081 0.000 1.725 95 c CB -1.374 41.127 42.510 -0.016 0.000 2.028 95 c HN 0.686 nan 8.230 nan 0.000 0.477 96 A N 0.335 123.059 122.820 -0.161 0.000 1.908 96 A HA -0.213 4.107 4.320 0.000 0.000 0.218 96 A C 2.206 179.685 177.584 -0.174 0.000 1.181 96 A CA 1.978 53.892 52.037 -0.205 0.000 0.627 96 A CB -0.637 17.960 19.000 -0.672 0.000 0.818 96 A HN 0.778 nan 8.150 nan 0.000 0.445 97 K N -0.913 119.277 120.400 -0.350 0.000 2.147 97 K HA -0.166 4.154 4.320 0.000 0.000 0.205 97 K C 2.353 178.912 176.600 -0.069 0.000 1.049 97 K CA 1.453 57.497 56.287 -0.405 0.000 0.936 97 K CB -0.159 31.857 32.500 -0.807 0.000 0.722 97 K HN 0.532 nan 8.250 nan 0.000 0.446 98 R N 1.037 121.482 120.500 -0.091 0.000 2.062 98 R HA -0.115 4.225 4.340 0.000 0.000 0.231 98 R C 2.122 178.422 176.300 -0.000 0.000 1.136 98 R CA 1.278 57.366 56.100 -0.021 0.000 0.948 98 R CB -0.294 29.975 30.300 -0.051 0.000 0.845 98 R HN -0.058 nan 8.270 nan 0.000 0.430 99 V N 1.483 121.321 119.914 -0.127 0.000 2.278 99 V HA -0.284 3.836 4.120 0.000 0.000 0.251 99 V C 2.441 178.486 176.094 -0.081 0.000 1.062 99 V CA 2.053 64.181 62.300 -0.285 0.000 1.038 99 V CB -0.679 30.790 31.823 -0.589 0.000 0.646 99 V HN 0.515 nan 8.190 nan 0.000 0.447 100 V N -1.473 118.473 119.914 0.054 0.000 2.913 100 V HA -0.119 4.001 4.120 0.000 0.000 0.260 100 V C 2.248 178.392 176.094 0.084 0.000 1.098 100 V CA 1.565 63.926 62.300 0.102 0.000 1.121 100 V CB -1.016 30.941 31.823 0.222 0.000 0.714 100 V HN 0.431 nan 8.190 nan 0.000 0.487 101 R N 0.451 121.012 120.500 0.102 0.000 2.236 101 R HA 0.066 4.406 4.340 0.000 0.000 0.208 101 R C 0.335 176.665 176.300 0.049 0.000 1.036 101 R CA 0.540 56.690 56.100 0.084 0.000 1.001 101 R CB -0.201 30.160 30.300 0.101 0.000 0.896 101 R HN 0.559 nan 8.270 nan 0.000 0.464 102 D N 0.658 121.087 120.400 0.049 0.000 2.361 102 D HA -0.011 4.629 4.640 0.000 0.000 0.239 102 D C -1.299 175.004 176.300 0.007 0.000 1.200 102 D CA -1.296 52.730 54.000 0.042 0.000 0.915 102 D CB 0.356 41.211 40.800 0.091 0.000 1.170 102 D HN -0.082 nan 8.370 nan 0.000 0.444 103 P HA -0.192 nan 4.420 nan 0.000 0.221 103 P C 0.832 178.117 177.300 -0.026 0.000 1.145 103 P CA 1.234 64.325 63.100 -0.014 0.000 0.795 103 P CB 0.333 32.025 31.700 -0.013 0.000 0.775 104 Q N -0.861 118.916 119.800 -0.039 0.000 2.356 104 Q HA 0.221 4.561 4.340 0.000 0.000 0.205 104 Q C 1.108 177.060 176.000 -0.079 0.000 0.901 104 Q CA 0.453 56.224 55.803 -0.053 0.000 0.938 104 Q CB 0.043 28.745 28.738 -0.060 0.000 1.081 104 Q HN 0.141 nan 8.270 nan 0.000 0.517 105 G N 1.435 110.188 108.800 -0.079 0.000 2.582 105 G HA2 -0.396 3.564 3.960 0.000 0.000 0.288 105 G HA3 -0.396 3.564 3.960 0.000 0.000 0.288 105 G C 0.537 175.352 174.900 -0.142 0.000 1.247 105 G CA 0.147 45.186 45.100 -0.103 0.000 0.972 105 G HN 0.412 nan 8.290 nan 0.000 0.557 106 I N 0.982 121.382 120.570 -0.283 0.000 2.614 106 I HA -0.075 4.095 4.170 0.000 0.000 0.258 106 I C 2.876 178.832 176.117 -0.269 0.000 1.189 106 I CA 1.570 62.622 61.300 -0.413 0.000 1.462 106 I CB -0.174 37.145 38.000 -1.136 0.000 1.092 106 I HN 0.510 nan 8.210 nan 0.000 0.442 107 R N 0.500 120.870 120.500 -0.217 0.000 2.241 107 R HA -0.119 4.221 4.340 0.000 0.000 0.224 107 R C 2.271 178.609 176.300 0.063 0.000 1.101 107 R CA 1.064 57.182 56.100 0.031 0.000 0.995 107 R CB -0.377 29.944 30.300 0.036 0.000 0.870 107 R HN 0.405 nan 8.270 nan 0.000 0.463 108 A N 0.409 123.200 122.820 -0.047 0.000 1.986 108 A HA -0.148 4.172 4.320 0.000 0.000 0.220 108 A C 0.279 177.774 177.584 -0.149 0.000 1.171 108 A CA 0.800 52.725 52.037 -0.188 0.000 0.640 108 A CB -0.242 18.476 19.000 -0.471 0.000 0.811 108 A HN 0.291 nan 8.150 nan 0.000 0.451 109 W N -0.565 120.752 121.300 0.028 0.000 2.316 109 W HA 0.382 5.042 4.660 -0.000 0.000 0.308 109 W C 0.990 177.590 176.519 0.134 0.000 1.106 109 W CA -0.763 56.633 57.345 0.085 0.000 1.262 109 W CB 1.268 30.790 29.460 0.104 0.000 1.233 109 W HN 0.002 nan 8.180 nan 0.000 0.447 110 V N 4.673 124.758 119.914 0.286 0.000 2.515 110 V HA -0.266 3.854 4.120 0.000 0.000 0.250 110 V C 2.057 178.248 176.094 0.162 0.000 1.058 110 V CA 2.690 65.100 62.300 0.183 0.000 1.064 110 V CB -0.334 31.551 31.823 0.104 0.000 0.675 110 V HN 0.658 nan 8.190 nan 0.000 0.461 111 A N -1.068 121.876 122.820 0.206 0.000 1.902 111 A HA -0.284 4.036 4.320 0.000 0.000 0.217 111 A C 1.935 179.557 177.584 0.063 0.000 1.181 111 A CA 2.039 54.146 52.037 0.118 0.000 0.623 111 A CB -1.055 18.061 19.000 0.194 0.000 0.818 111 A HN 0.813 nan 8.150 nan 0.000 0.443 112 W N 0.648 121.961 121.300 0.022 0.000 2.354 112 W HA -0.203 4.457 4.660 -0.000 0.000 0.315 112 W C 2.430 178.908 176.519 -0.068 0.000 1.206 112 W CA 2.166 59.486 57.345 -0.041 0.000 1.290 112 W CB -0.181 29.271 29.460 -0.013 0.000 1.152 112 W HN 0.260 nan 8.180 nan 0.000 0.489 113 R N -0.141 120.462 120.500 0.171 0.000 2.091 113 R HA -0.188 4.152 4.340 0.000 0.000 0.238 113 R C 1.911 178.086 176.300 -0.209 0.000 1.136 113 R CA 1.821 57.911 56.100 -0.016 0.000 0.959 113 R CB -0.696 29.686 30.300 0.137 0.000 0.856 113 R HN 0.231 nan 8.270 nan 0.000 0.437 114 N N -0.090 118.503 118.700 -0.179 0.000 2.333 114 N HA -0.052 4.688 4.740 0.000 0.000 0.178 114 N C 1.358 176.633 175.510 -0.391 0.000 1.018 114 N CA 0.983 53.887 53.050 -0.243 0.000 0.882 114 N CB 0.128 38.510 38.487 -0.175 0.000 0.984 114 N HN 0.024 nan 8.380 nan 0.000 0.434 115 R N -1.027 119.152 120.500 -0.534 0.000 2.335 115 R HA 0.318 4.658 4.340 0.000 0.000 0.210 115 R C 1.226 177.160 176.300 -0.610 0.000 0.892 115 R CA 0.150 55.795 56.100 -0.757 0.000 1.048 115 R CB 0.044 29.454 30.300 -1.483 0.000 1.067 115 R HN 0.190 nan 8.270 nan 0.000 0.524 116 c N -1.245 116.936 118.600 -0.698 0.000 2.426 116 c HA 0.226 4.796 4.570 0.000 0.000 0.436 116 c C 0.881 174.483 174.090 -0.813 0.000 1.380 116 c CA -0.494 55.407 56.329 -0.712 0.000 2.446 116 c CB -0.200 41.750 42.510 -0.933 0.000 2.794 116 c HN 0.388 nan 8.230 nan 0.000 0.559 117 Q N 2.118 121.128 119.800 -1.317 0.000 2.304 117 Q HA -0.057 4.283 4.340 0.000 0.000 0.315 117 Q C 0.124 175.862 176.000 -0.436 0.000 1.075 117 Q CA 0.880 56.080 55.803 -1.006 0.000 0.988 117 Q CB 0.196 28.330 28.738 -1.007 0.000 1.146 117 Q HN 0.570 nan 8.270 nan 0.000 0.383 118 N N 1.330 119.883 118.700 -0.245 0.000 2.900 118 N HA -0.203 4.537 4.740 0.000 0.000 0.240 118 N C -1.053 174.391 175.510 -0.110 0.000 0.953 118 N CA 1.580 54.552 53.050 -0.130 0.000 0.950 118 N CB -0.735 37.684 38.487 -0.112 0.000 1.102 118 N HN 0.598 nan 8.380 nan 0.000 0.593 119 R N 0.530 120.948 120.500 -0.137 0.000 2.674 119 R HA 0.313 4.653 4.340 0.000 0.000 0.266 119 R C -0.012 176.279 176.300 -0.015 0.000 1.016 119 R CA -0.795 55.259 56.100 -0.077 0.000 1.062 119 R CB 0.815 31.061 30.300 -0.090 0.000 1.142 119 R HN -0.010 nan 8.270 nan 0.000 0.517 120 D N 1.748 122.154 120.400 0.010 0.000 2.363 120 D HA -0.002 4.638 4.640 0.000 0.000 0.263 120 D C 0.497 176.853 176.300 0.093 0.000 1.258 120 D CA 0.182 54.203 54.000 0.035 0.000 0.907 120 D CB 1.027 41.836 40.800 0.016 0.000 1.107 120 D HN 0.389 nan 8.370 nan 0.000 0.495 121 V N 2.027 122.026 119.914 0.142 0.000 3.376 121 V HA 0.215 4.335 4.120 0.000 0.000 0.313 121 V C 1.891 178.150 176.094 0.274 0.000 1.393 121 V CA -0.225 62.264 62.300 0.315 0.000 1.125 121 V CB -0.247 31.758 31.823 0.303 0.000 1.037 121 V HN 0.335 nan 8.190 nan 0.000 0.440 122 R N 1.857 122.430 120.500 0.122 0.000 2.096 122 R HA -0.195 4.145 4.340 0.000 0.000 0.235 122 R C 2.389 178.707 176.300 0.029 0.000 1.127 122 R CA 2.073 58.221 56.100 0.080 0.000 0.968 122 R CB -0.403 29.925 30.300 0.046 0.000 0.861 122 R HN 0.872 nan 8.270 nan 0.000 0.440 123 Q N -0.059 119.690 119.800 -0.084 0.000 2.197 123 Q HA -0.229 4.111 4.340 0.000 0.000 0.207 123 Q C 1.202 177.081 176.000 -0.202 0.000 0.984 123 Q CA 1.807 57.487 55.803 -0.205 0.000 0.869 123 Q CB -0.576 27.952 28.738 -0.349 0.000 0.906 123 Q HN 0.425 nan 8.270 nan 0.000 0.426 124 Y N 0.963 121.322 120.300 0.099 0.000 2.421 124 Y HA -0.067 4.483 4.550 -0.000 0.000 0.292 124 Y C 2.143 178.093 175.900 0.084 0.000 1.136 124 Y CA 1.143 59.314 58.100 0.119 0.000 1.255 124 Y CB 0.258 38.816 38.460 0.164 0.000 0.991 124 Y HN 0.264 nan 8.280 nan 0.000 0.552 125 V N -3.908 116.107 119.914 0.167 0.000 3.432 125 V HA 0.225 4.346 4.120 0.000 0.000 0.298 125 V C 0.203 176.335 176.094 0.064 0.000 1.464 125 V CA -0.540 61.827 62.300 0.111 0.000 1.046 125 V CB -0.451 31.443 31.823 0.118 0.000 0.887 125 V HN 0.035 nan 8.190 nan 0.000 0.441 126 Q N 1.804 121.631 119.800 0.046 0.000 2.286 126 Q HA 0.433 4.773 4.340 0.000 0.000 0.290 126 Q C 1.389 177.402 176.000 0.022 0.000 1.049 126 Q CA 1.186 57.005 55.803 0.026 0.000 0.923 126 Q CB 0.618 29.360 28.738 0.008 0.000 1.183 126 Q HN 0.884 nan 8.270 nan 0.000 0.383 127 G N 1.618 110.430 108.800 0.020 0.000 2.162 127 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 127 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 127 G C 0.565 175.476 174.900 0.017 0.000 0.976 127 G CA 0.191 45.301 45.100 0.016 0.000 0.655 127 G HN 0.731 nan 8.290 nan 0.000 0.533 128 c N 0.612 119.225 118.600 0.021 0.000 2.626 128 c HA 0.539 5.109 4.570 0.000 0.000 0.266 128 c C 2.302 176.402 174.090 0.017 0.000 1.317 128 c CA 0.473 56.813 56.329 0.018 0.000 1.716 128 c CB -1.012 41.510 42.510 0.020 0.000 1.819 128 c HN 2.037 nan 8.230 nan 0.000 0.578 129 G N 1.350 110.161 108.800 0.018 0.000 2.176 129 G HA2 -0.182 3.778 3.960 0.000 0.000 0.252 129 G HA3 -0.182 3.778 3.960 0.000 0.000 0.252 129 G C 0.106 175.018 174.900 0.019 0.000 1.024 129 G CA 0.656 45.766 45.100 0.017 0.000 0.755 129 G HN 0.879 nan 8.290 nan 0.000 0.507 130 V N 0.000 119.929 119.914 0.025 0.000 2.409 130 V HA 0.000 4.120 4.120 0.000 0.000 0.244 130 V CA 0.000 62.317 62.300 0.029 0.000 1.235 130 V CB 0.000 31.843 31.823 0.033 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556